benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate

C14H18F3NO3 — CID 20747026

IUPACbenzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11-12,19H,8H2,1-2H3,(H,18,20)
InChIKeySESFXBYSHTUGNX-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.86
Rot. Bonds5

About benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate

benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate (PubChem CID 20747026) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate
PubChem CID20747026
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Namebenzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate
SMILESCC(C)C(NC(=O)OCc1ccccc1)C(O)C(F)(F)F
InChIInChI=1S/C14H18F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11-12,19H,8H2,1-2H3,(H,18,20)
InChIKeySESFXBYSHTUGNX-UHFFFAOYSA-N
XLogP2.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-carbobenzyloxyalanine
CID 736104
N-Carbobenzoyl-DL-valine
CID 97743
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
N-Cbz-d-alanine
CID 70832
benzyl N-(2-hydroxyethyl)carbamate
CID 280458
N-carbobenzoxy-L-phenylalanilol
CID 853481
Carbamic acid, N-(1-benzyl-2-hydroxyethyl)-, benzyl ester
CID 52361
N-((Benzyloxy)carbonyl)-L-threonine
CID 88217
2-(((Benzyloxy)carbonyl)amino)-4-methylpentanoic acid
CID 246673
N-alpha-Benzyloxycarbonyl-D-valine
CID 712434
N-[(Phenylmethoxy)carbonyl]-L-isoleucine
CID 2724772
benzyl N-((2S)-1-hydroxypropan-2-yl)carbamate
CID 10262499

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate?
The IUPAC name of benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate (CID 20747026) is benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate?
The canonical SMILES for benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(O)C(F)(F)F.
What is the InChIKey of benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate?
The InChIKey is SESFXBYSHTUGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-9(2)11(12(19)14(15,16)17)18-13(20)21-8-10-6-4-3-5-7-10/h3-7,9,11-12,19H,8H2,1-2H3,(H,18,20).
What are the key properties of benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate?
benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate has a molecular weight of 305.30 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)carbamate is sourced from PubChem (CID 20747026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).